Vibrational spectroscopic and conformational analysis of pinosylvin

F. Billes, Ildikó Mohammed-Ziegler, Hans Mikosch, Allan Holmgren

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Infrared and Raman spectra of pinosylvin were recorded and the vibrational frequencies with the corresponding infrared intensities were compared with the results of ab initio calculations utilizing the DFT method with the Becke3P86 functional and the 6-31G(d) basis set. Normal coordinate analysis was carried out. The effect of the conformation of the OH groups on the distribution of net charges, molecular energy and vibrational fundamentals were analyzed. One of the OH-cis-OH-trans conformers has the lowest energy. The conformation has a strong effect on the aforementioned properties, e.g., the cis-to-trans transition generates electron repulsion toward the vinylidene group between the two benzene rings. The changes in the different properties are in good accordance with each other. For comparison, the vibrational spectra were also recorded and calculated for the parent compound, trans-stilbene.

Original languageEnglish
Pages (from-to)6232-6241
Number of pages10
JournalJournal of Physical Chemistry A
Volume106
Issue number26
DOIs
Publication statusPublished - Jul 4 2002

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spectroscopic analysis
Vibrational spectra
Conformations
Infrared radiation
Stilbenes
stilbene
electron transitions
vinylidene
Electron transitions
Benzene
Discrete Fourier transforms
vibrational spectra
Raman scattering
infrared spectra
benzene
Raman spectra
energy
rings
hydroxide ion
pinosylvin

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Vibrational spectroscopic and conformational analysis of pinosylvin. / Billes, F.; Mohammed-Ziegler, Ildikó; Mikosch, Hans; Holmgren, Allan.

In: Journal of Physical Chemistry A, Vol. 106, No. 26, 04.07.2002, p. 6232-6241.

Research output: Contribution to journalArticle

Billes, F. ; Mohammed-Ziegler, Ildikó ; Mikosch, Hans ; Holmgren, Allan. / Vibrational spectroscopic and conformational analysis of pinosylvin. In: Journal of Physical Chemistry A. 2002 ; Vol. 106, No. 26. pp. 6232-6241.
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